GENERAL INFO

Title: 000016428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.254554157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7026 -3.7864 -0.5946 12.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6181 -115.3465 -114.3261 -1.9650 -1.5400 -4.7768

JOB |

Energies

Energy Value Units
SCF Done: -960.254540572 Eh
Zero-point correction 0.404081 Eh
Thermal correction to Energy 0.427308 Eh
Thermal correction to Enthalpy 0.428252 Eh
Thermal correction to Gibbs Free Energy 0.347816 Eh
Sum of electronic and zero-point Energies -959.850460 Eh
Sum of electronic and thermal Energies -959.827232 Eh
Sum of electronic and thermal Enthalpies -959.826288 Eh
Sum of electronic and thermal Free Energies -959.906725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6943 -2.2653 -2.5850 11.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1979 -108.9857 -120.4048 -6.2279 -0.7871 -1.6758

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